FastGapMover.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file src/protocols/loophash/FastGapMover.hh
/// @brief protocols for closing gaps
/// @author Ken Jung <kenjung@uw.ed>


#ifndef INCLUDED_protocols_loophash_FastGapMover_hh
#define INCLUDED_protocols_loophash_FastGapMover_hh

#include <core/pose/Pose.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/loophash/FastGapMover.fwd.hh>
#include <protocols/loophash/LoopHashSampler.hh>
#include <protocols/loophash/LoopHashLibrary.hh>
#include <protocols/loophash/LocalInserter.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace loophash {


/// @brief Mover class for closing gaps.
/// This Mover checks for any gaps using residue residue distances
/// Then eats back at the chain surrounding it until loophash finds
/// a fragment that fits in the space without changing the rest of
/// pose too much.

class FastGapMover : public moves::Mover {

public:
  typedef core::Size Size;
  typedef core::Real Real;
  typedef core::pose::Pose Pose;

  FastGapMover();

  /// @brief clone has to be overridden only if clone invocation is expected.
  virtual moves::MoverOP clone() const {
    return new FastGapMover( *this );
  }

  virtual moves::MoverOP fresh_instance() const {
    return new FastGapMover;
  }

  void
  apply( Pose & pose );

  virtual std::string get_name() const;

  FastGapMover &
  min_rms( core::Real const setting )
  {
    min_rms_ = setting;
    return *this;
  }

  FastGapMover &
  max_rms( core::Real const setting )
  {
    max_rms_ = setting;
    return *this;
  }

  FastGapMover &
  non_ideal( bool const setting )
  {
    non_ideal_ = setting;
    return *this;
  }

private:
  // methods
void find_next_gap( Pose & pose, Size & idx, Real & gap_distance );


private:
  // data
  LocalInserter_SimpleMinOP simple_inserter_;
  LoopHashLibraryOP lhlibrary_;
  LoopHashSamplerOP lhsampler_;

  core::Size min_loop_size_;
  core::Size max_loop_size_;
  core::Real max_rms_;
  core::Real min_rms_;
  bool non_ideal_;
  
};

} // loophash
} // protocols

#endif